4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one

C23H24N4O3S — CID 158430928

IUPAC4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SC)n1CCCC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H24N4O3S/c1-29-20-12-15-17(13-21(20)30-2)26-23(31-3)27(22(15)24)10-6-9-19(28)18-11-14-7-4-5-8-16(14)25-18/h4-5,7-8,11-13,24-25H,6,9-10H2,1-3H3/b24-22-
InChIKeySPWUAVDZELPMOF-GYHWCHFESA-N
MW436.54 g/mol
LogP4.40
Rot. Bonds8

About 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one

4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one (PubChem CID 158430928) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one
PubChem CID158430928
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2nc(SC)n1CCCC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C23H24N4O3S/c1-29-20-12-15-17(13-21(20)30-2)26-23(31-3)27(22(15)24)10-6-9-19(28)18-11-14-7-4-5-8-16(14)25-18/h4-5,7-8,11-13,24-25H,6,9-10H2,1-3H3/b24-22-
InChIKeySPWUAVDZELPMOF-GYHWCHFESA-N
XLogP4.40
TPSA92.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one
CID 157369674
ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate
CID 158583109
2-[(4-chlorophenyl)methylsulfanyl]-6,7-dimethoxy-3-octylquinazolin-4-imine
CID 4563478
[3-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)azetidin-1-yl]-(6-pyridin-3-yl-1H-indol-2-yl)methanone
CID 135142636
4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(azetidine-1-carbonyl)-1H-indol-2-yl]butan-1-one
CID 159465755
4-(4-amino-6,7-dimethoxy-2-sulfanylidenequinazolin-3-yl)-1-[5-(4-ethylpiperazine-1-carbonyl)-1H-indol-2-yl]butan-1-one
CID 158430929
3-(2-hydroxyethyl)-6,7-dimethoxy-2-methylsulfanylquinazoline-4-thione
CID 15115460
[3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]azetidin-1-yl]-(1H-indol-2-yl)methanone
CID 135122225
1H-indol-2-yl-(4-methoxy-1H-indol-2-yl)methanone
CID 11543838
4-(3-cycloheptyl-4-imino-6,7-dimethoxyquinazolin-2-yl)sulfanylbutanenitrile
CID 2765996
N-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9483409
6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-2-[[(2R)-oxiran-2-yl]methylsulfanyl]quinazolin-4-imine
CID 1482686

Frequently Asked Questions

What is the IUPAC name of 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one?
The IUPAC name of 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one (CID 158430928) is 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one.
What is the SMILES notation for 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one?
The canonical SMILES for 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one is [H]/N=c1/c2cc(OC)c(OC)cc2nc(SC)n1CCCC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one?
The InChIKey is SPWUAVDZELPMOF-GYHWCHFESA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-29-20-12-15-17(13-21(20)30-2)26-23(31-3)27(22(15)24)10-6-9-19(28)18-11-14-7-4-5-8-16(14)25-18/h4-5,7-8,11-13,24-25H,6,9-10H2,1-3H3/b24-22-.
What are the key properties of 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one?
4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one has a molecular weight of 436.54 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-imino-6,7-dimethoxy-2-methylsulfanylquinazolin-3-yl)-1-(1H-indol-2-yl)butan-1-one is sourced from PubChem (CID 158430928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).